TY - JOUR
T1 - Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC)
T2 - A density functional theory study
AU - Mendizabal, Fernando
AU - Lopéz, Alfredo
AU - Arratia-Pérez, Ramiro
AU - Zapata-Torres, Gerald
N1 - Funding Information:
Financial support of this work under Conicyt-Aka-ERNC-001, Fondecyt 1140503 and 1150629, Project RC120001 of the Iniciativa Científica Milenio (ICM) del Ministerio de Economía, Fomento y Turismo del Gobierno de Chile. We are gratefully appreciated.
PY - 2015/10/15
Y1 - 2015/10/15
N2 - The interaction and electron injection processes of the LD14 dye on TiO2 cluster (anatase phase) in dye-sensitized solar cells (DSSCs) have been studied through calculations based on density functional theory (DFT) at the B3LYP, PBE and TPSS levels along with dispersion effects. The interaction of the LD14 dye with the TiO2 clusters was quantified using the DFT-D3 levels. The TDDFT calculations with the B3LYP-D3 in phase solvent (THF) in the LD14 and LD14-TiO2 models are the most suitable for describing the observed absorption energy bands. The free energy changes for electron injection support the better performance of LD14 on the TiO2 clusters.
AB - The interaction and electron injection processes of the LD14 dye on TiO2 cluster (anatase phase) in dye-sensitized solar cells (DSSCs) have been studied through calculations based on density functional theory (DFT) at the B3LYP, PBE and TPSS levels along with dispersion effects. The interaction of the LD14 dye with the TiO2 clusters was quantified using the DFT-D3 levels. The TDDFT calculations with the B3LYP-D3 in phase solvent (THF) in the LD14 and LD14-TiO2 models are the most suitable for describing the observed absorption energy bands. The free energy changes for electron injection support the better performance of LD14 on the TiO2 clusters.
KW - Absorption spectrum
KW - Coordination energies
KW - LD14-TiO model
KW - TDDFT
UR - http://www.scopus.com/inward/record.url?scp=84941281304&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2015.08.005
DO - 10.1016/j.comptc.2015.08.005
M3 - Article
AN - SCOPUS:84941281304
SN - 2210-271X
VL - 1070
SP - 117
EP - 125
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
ER -